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AURORAFEINCHEMIE-ZINC05144261

 MMsINC code: MMs00472407
Type: Neutral
Formula: C18H13N3O3
SMILES:   o1c2c(ncnc2NC(C(O)=O)c2ccccc2)c2c1cccc2
InChI:   InChI=1/C18H13N3O3/c22-18(23)14(11-6-2-1-3-7-11)21-17-16-15(19-10-20-17)12-8-4-5-9-13(12)24-16/h1-10,14H,(H,22,23)(H,19,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -5.42001  SlogP: 3.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570555  Sterimol/B1: 2.75239  Sterimol/B2: 2.75587  Sterimol/B3: 4.73253
  Sterimol/B4: 7.50959  Sterimol/L: 16.1544 
 
 Surface and Volume Properties
  Accessible surface: 556.18  Positive charged surface: 324.202  Negative charged surface: 226.182  Volume: 289.5
  Hydrophobic surface: 391.96  Hydrophilic surface: 164.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00472408
AURORAFEINCHEMIE-ZINC05144261